1-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 700034
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)CCOc1c(cc(cc1)C)OC)C(C)C)N(C)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)16-12-23(13-17(16)21-20(24)22(4)5)9-10-26-18-8-7-15(3)11-19(18)25-6/h7-8,11,14,16-17H,9-10,12-13H2,1-6H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: PBVGQVOGRFNHNM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2430165
• LogD (pH = 7.4): 1.5280942
• Log P: 2.4847517
• Molar Refractivity: 104.041 cm^3
• Polarizability: 40.529076 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.81
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7